CN111875826A - Coarse grained molecular dynamics/Monte Carlo simulation method and proton exchange membrane material - Google Patents

Coarse grained molecular dynamics/Monte Carlo simulation method and proton exchange membrane material Download PDF

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CN111875826A
CN111875826A CN202010710715.1A CN202010710715A CN111875826A CN 111875826 A CN111875826 A CN 111875826A CN 202010710715 A CN202010710715 A CN 202010710715A CN 111875826 A CN111875826 A CN 111875826A
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张冬青
岳宝华
王兆敏
吕维妙
王慧
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University of Shanghai for Science and Technology
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Abstract

The invention belongs to the technical field of molecular simulation, and particularly relates to a coarse-grained molecular dynamics/Monte Carlo simulation method and a proton exchange membrane material, wherein the novel proton exchange membrane material is polysulfone grafted polyvinyl phosphate (PSU-g-PVPA), and the proton exchange membrane material has a hydrophilic-hydrophobic nano phase separation structure due to a hydrophobic polysulfone framework and a hydrophilic side chain; the simulation method comprises the following steps: determining a mapping scheme of a novel proton exchange membrane-polysulfone grafted polyvinyl phosphate, and constructing a PSU-g-PVPA coarse graining model; determining a mapping scheme of solvent water molecules, and constructing a water molecule coarse graining model; establishing a hydrated PSU-g-PVPA system. The invention overcomes the limitation of steric hindrance of a macromolecular chain in coarse-grained molecular dynamics simulation on the phase space position which can be reached by the macromolecular chain, realizes quasi-individual history, enables the hydrophilic component and the hydrophobic component of a system to be respectively aggregated, and smoothly realizes a nano phase separation structure.

Description

Coarse grained molecular dynamics/Monte Carlo simulation method and proton exchange membrane material
Technical Field
The invention belongs to the technical field of molecular simulation, and particularly relates to a coarse grained molecular dynamics/Monte Carlo simulation method and a proton exchange membrane material. In particular to a coarse grained molecular dynamics/Monte Carlo simulation research method for analyzing a novel proton exchange membrane nano-phase separation structure.
Background
Currently, proton conductivity and shape stability are two core performance indicators that ensure stable operation of Proton Exchange Membrane Fuel Cells (PEMFCs). Generally, proton conductivity is associated with hydrophilicity and shape stability is associated with hydrophobicity. In the proton exchange membrane with a nano phase separation structure, the proton conductivity and the shape stability of the membrane are respectively realized by hydrophilic sub-phases (hydrophic sub-phases) and hydrophobic sub-phases (hydrophic sub-phases) in the proton exchange membrane. Therefore, the nano-phase separation structure is a structural basis for achieving both good proton conductivity and shape stability.
In order to synthesize a proton exchange membrane material with superior properties, the structure and properties of the proton exchange membrane must be well understood. However, common experimental techniques for characterizing nanostructures are: transmission Electron Microscopy (TEM), small angle x-ray and neutron scattering (SAXS and SANS), and Nuclear Magnetic Resonance (NMR) have limitations. With the development of computational techniques, computational simulations play an increasingly important role in studying molecular structures and properties. By utilizing molecular simulation, the nanometer phase separation structure of the proton exchange membrane can be deeply understood, the proton conduction mechanism is explained, the development of related experiments is guided, the research and development time is saved, and the research and development cost is reduced.
The CGMD method simplifies the description of a simulation system, improves the simulation efficiency, and can research a larger-scale and more complex system under the same calculated amount. However, when a CGMD method is used to simulate a proton exchange membrane system with long chain characteristics, three challenges need to be faced: dividing coarse particles, constructing a coarse particle force field and relaxing a long-chain polymer.
Through the above analysis, the problems and defects of the prior art are as follows:
(1) when the existing CGMD simulation technology is used for simulating a high molecular polymer, different coarse particle division methods not only need to be matched with different force field models, but also influence the size and precision of a simulation system. However, the coarse-grained division of molecules is not strictly defined. Therefore, when constructing the coarse-grained model of the target molecules, the structural characteristics of the target molecules should be comprehensively considered, and a reasonable coarse-grained method should be adopted.
(2) When the existing CGMD simulation technology is used for simulating a high molecular polymer, a coarse grained power field model which accords with a self-experimental scheme needs to be constructed.
(3) The existing CGMD simulation technology can not overcome the limitation of steric hindrance of a high molecular chain on the phase space position which can be reached when a high molecular polymer is simulated.
The difficulty in solving the above problems and defects is:
(1) different coarse grain mapping schemes are matched with different coarse grain force field models, and the success establishment of the coarse grain force field model is the basis for CGMD simulation. The method for acquiring the coarse grain force field by adopting the iterative boltzmann inversion method has applicability and limitation, and the coarse grain force field is constructed by a trial-and-error method and a comprehensive regression method, so that a simulation result can be matched with an experimental value, and the accuracy of the coarse grain force field is ensured.
(2) In order to overcome the limitation of steric hindrance of a polymer chain on the phase space position which can be reached by the polymer chain and overcome the energy barrier of a crossing system, researchers mostly adopt harsh simulation conditions of high temperature and high pressure to simulate the system. The molecular dynamics simulation developed under the harsh simulation conditions is different from the movement of molecules in the actual experimental environment.
The significance of solving the problems and the defects is as follows:
in order to solve the problem, the invention adopts a CGMD/MC simulation research method. The CGMD/MC method overcomes the limitation of steric hindrance of a macromolecular chain in CGMD simulation on the phase space position which can be reached by the macromolecular chain, realizes quasi-individual history at normal temperature and normal pressure, enables a hydrophilic component and a hydrophobic component in the novel proton exchange membrane to be respectively aggregated, and smoothly realizes a nano phase separation structure. Therefore, the CGMD/MC simulation research method has important significance in researching and developing a novel proton exchange membrane with low cost and high performance.
The invention designs a novel proton exchange membrane-polysulfone grafted polyvinyl phosphate (PSU-g-PVPA) by utilizing the method, researches the influence of the hydration rate of the system and the length of the hydrophilic side chain on the hydrophilic/hydrophobic nano-phase separation structure of the PSU-g-PVPA membrane, predicts the structure and the performance of the material, and provides an optimal scheme, so that the research and development of the PSU-g-PVPA membrane material have more directionality and prospect.
Disclosure of Invention
Aiming at the problems in the prior art, the invention provides a CGMD/MC simulation research method for analyzing a novel proton exchange membrane nano-phase separation structure and a proton exchange membrane material.
The invention is realized in such a way that a novel proton exchange membrane material with a nano-phase separation structure is polysulfone grafted polyvinyl phosphate PSU-g-PVPA; in the PSU-g-PVPA molecule, m represents the polymerization degree of polysulfone, n represents the repeating unit of PVPA and is also used for representing the length of the hydrophilic side chain of grafted PVPA;
the hydrated PSU-g-PVPA is established based on a PSU-g-PVPA coarse graining model and a water molecule coarse graining model.
In order to establish a reasonable PSU-g-PVPA coarse graining model, benzene rings in a polysulfone framework are represented by 6 CA beads; the ether oxygen atom is represented by O beads;>C(CH3)2groups are represented by C3 beads;>SO2the chain segment is represented by SO beads;
the relative position of the side chains to the backbone, indicated by Dummy beads;
in the side chain, C2 beads represent (CH)2)2Structural fragment, P bead represents PO (OH)2A structural fragment.
Four water molecules are coarsened into one water bead (W4).
The invention also aims to provide a coarse particle molecular dynamics/Monte Carlo simulation method for analyzing the nano phase separation structure of the novel proton exchange membrane, which comprises the following steps:
(1) determining a mapping scheme of a novel proton exchange membrane-polysulfone grafted polyvinyl phosphate PSU-g-PVPA, and constructing a PSU-g-PVPA coarse graining model;
(2) determining a mapping scheme of solvent water molecules, and constructing a water molecule coarse graining model;
(3) establishing a hydrated PSU-g-PVPA system based on a PSU-g-PVPA coarse graining model and a water molecule coarse graining model;
(4) a CGMD/MC simulation method is used for analyzing the nano-phase separation structure of the hydrated PSU-g-PVPA system, and the circulation operation is set in the CGMCC simulation process.
Further, in the step (1), the designed novel proton exchange membrane is a polysulfone proton exchange membrane PSU-g-PVPA grafted with a phosphonated side chain; a coarse grain model of the PSU-g-PVPA molecules is established through mapping, density, potential energy and molecular configuration properties are used as objective functions, and a trial and error method is adopted to optimize the PSU-g-PVPA molecule coarse grain force field.
Further, the step (2) specifically comprises: the four water molecules are coarsely ground into a water bead, the force field parameters of the coarsely-grained water are fitted by adopting a comprehensive regression method, and the force field parameters consistent with the experimental result are obtained by using the experimental density and the evaporation enthalpy of the water as target properties.
Further, in the step (3), the types of potential functions used for the coarse particle force fields of the PSU-g-PVPA molecules and the solvent water molecules are the Harmonic potential function and the Lennard-Jones (12-6) potential function.
Further, in the step (3), the hydrated PSU-g-PVPA system consists of 50 coarse-grained PSU-g-PVPA macromolecular chains and 2000 water beads; the topological file of the system comprises coarse particle coordinates, key connection, key angle and dihedral angle connection information; constructing a coarse grain power field of a hydration PSU-g-PVPA system based on PSU-g-PVPA molecule and water molecule coarse grain power field models;
in the step (3), the side length of the box of the hydrated PSU-g-PVPA system is more than 2 times of the chain length of the coarse-grained PSU-g-PVPA polymer.
Further, in the step (4), when a CGMD/MC simulation method is used for researching the nano phase separation structure of the hydrated PSU-g-PVPA system, the CGMD simulation is firstly carried out, so that the potential energy and the temperature of the system reach a convergence state; and performing CGMCC simulation.
Further, the CGMC simulation method includes the steps of:
1) determining the CGMCC simulated operation object as water drop in the system, and performing deletion and insertion operation;
2) the quantity of the removed water drops is controlled to be 10% of the total water drops; in order to maintain the composition of the simulation system, the same amount of water drops are inserted into each CGMCC loop;
3) CGMC simulation cycle of operation 100 times.
Further, in the step (4), NPT ensemble is adopted for CGMD simulation, a Nose-Hoover thermostat is adopted to simulate the system temperature to 300K, the time step is set to 1fs, and the evolution time is 2 ns; NVT ensemble is adopted in CGMCC simulation, and the volume and temperature of the system are unchanged in the simulation process; contacting a large heat source with the temperature of T and the chemical potential formula of mu with a simulation system, wherein the chemical potentials of the large heat source and the simulation system are different, and exchanging particles between the two systems;
in the CGMCC simulation process, two chemical potential parameters are set; one is the chemical potential mu of a large heat source in the process of deleting water drops in the system1Secondly, the chemical potential mu of a large heat source in the process of inserting water drops into the simulation system2。
It is a further object of the invention to provide a computer device comprising a memory and a processor, the memory storing a computer program which, when executed by the processor, causes the processor to perform the steps of:
determining a mapping scheme of a novel proton exchange membrane-polysulfone grafted polyvinyl phosphate PSU-g-PVPA, and constructing a PSU-g-PVPA coarse graining model; (operating under a computer windows system).
Determining a mapping scheme of solvent water molecules, and constructing a water molecule coarse graining model; (operating under a computer windows system).
Establishing a hydrated PSU-g-PVPA system based on the PSU-g-PVPA and the water molecule coarse graining model; (operating under a computer windows system).
A CGMD/MC simulation method is used for analyzing the nano-phase separation structure of the hydrated PSU-g-PVPA system, and the circulation operation is set in the CGMCC simulation process. (operating under the server linux system).
The experiment of the invention uses a computer and a server (a memory and a processor), uses a Linux system, controls the server through the computer, and particularly inputs a related shell command on the computer to enable certain software on the server to carry out a simulation experiment.
By combining all the technical schemes, the invention has the advantages and positive effects that:
polysulfone has excellent mechanical properties, thermal stability and chemical stability. The polysulfone proton exchange membrane grafted with the phosphonized side chain has low cost and high performance, is researched and developed by taking the polysulfone with excellent comprehensive performance as a framework, and is favorable for promoting the development of the PEMFCs.
Therefore, the invention designs a novel proton exchange membrane material with a nano phase separation structure, namely polysulfone grafted polyvinyl phosphate (PSU-g-PVPA). After the PSU-g-PVPA is fully hydrated, a hydrated PSU-g-PVPA system is obtained, wherein the polysulfone framework is aggregated into a hydrophobic phase under the hydrophobic interaction, and water and PVPA side chains form a hydrophilic phase under the hydrophilic interaction. On the basis, the CGMD/MC is utilized to research the nano phase separation structure of the hydrated PSU-g-PVPA system.
Compared with the prior art, the invention has the following obvious substantive characteristics and obvious advantages:
the novel proton exchange membrane material provided by the invention is polysulfone grafted polyvinyl phosphate (PSU-g-PVPA), and the hydrophobic polysulfone skeleton and the hydrophilic side chain enable the proton exchange membrane material to have a hydrophilic-hydrophobic nano phase separation structure; the simulation method comprises the following steps: determining a mapping scheme of a novel proton exchange membrane-polysulfone grafted polyvinyl phosphate (PSU-g-PVPA) and constructing a PSU-g-PVPA coarse graining model; determining a mapping scheme of solvent water molecules, and constructing a water molecule coarse granulation model; establishing a hydrated PSU-g-PVPA system based on the PSU-g-PVPA and the water molecule coarse granulation model; the properties of the hydrated PSU-g-PVPA system are researched by using a coarse-grained molecular dynamics/Monte Carlo simulation method, and the nano phase separation structure of the hydrated PSU-g-PVPA system is analyzed according to a separation distance algorithm.
The CGMD/MC simulation method for analyzing the novel proton exchange membrane nano phase separation structure can construct a coarse granulation model of a hydrated PSU-g-PVPA membrane for reproducing an experimental result, and provides theoretical guidance for further researching the nano phase separation structure of the hydrated PSU-g-PVPA membrane.
The PSU-g-PVPA molecule and water molecule coarse grained force field model developed in the invention can be used for reference and reference. The process of solving the parameters of the two coarse grain force fields provides a mode for developing the coarse grain force fields.
The PSU-g-PVPA molecule and water molecule coarse grained force field model developed by the invention can be used for reference and reference. After the CGMD simulation is completed, the CGMCC simulation is performed for 100 times, so that the potential energy of the system is further reduced, the limitation of steric hindrance of a high molecular chain in the CGMD simulation on the phase space position which can be reached by the high molecular chain is overcome by adding the CGMCC method, quasi-ergodic history is realized, the hydrophilic component and the hydrophobic component of the system can be respectively aggregated, and the nano-phase separation structure is smoothly realized.
Drawings
In order to more clearly illustrate the technical solutions of the embodiments of the present application, the drawings used in the embodiments of the present application will be briefly described below, and it is obvious that the drawings described below are only some embodiments of the present application, and it is obvious for those skilled in the art that other drawings can be obtained according to the drawings without creative efforts.
Fig. 1 is a flow chart of a coarse-grained molecular dynamics/monte carlo simulation method for analyzing a nano-phase separation structure of a novel proton exchange membrane according to an embodiment of the present invention.
FIG. 2 is a coarse grained model of PSU-g-PVPA molecules provided by an embodiment of the present invention.
FIG. 3 is a flow chart of the PSU-g-PVPA molecular coarse particle power field calculation according to the embodiment of the present invention.
FIG. 4 is a coarse grained model of water molecules provided by an embodiment of the present invention.
Fig. 5 is a flowchart for determining a coarse particle force field of water molecules according to an embodiment of the present invention.
FIG. 6 is a simulated density versus enthalpy of vaporization for a coarse grained moisture sub-model provided in accordance with an embodiment of the present invention.
FIG. 7 is a schematic diagram of a hydrated PSU-g-PVPA system provided by an embodiment of the present invention.
FIG. 8 shows the variation of temperature and potential energy in the CGMD simulation process (a) and the variation of potential energy in the CGMD/MC simulation process (b) of the hydrated PSU-g-PVPA system provided by the embodiment of the present invention.
FIG. 9 is a fast graph of hydrophilic-hydrophobic clusters of hydrated PSU-g-PVPA systems with distinct nanophase separation structures provided by an example of the present invention.
FIG. 10 is a graph of the radial distribution function g (r) and corresponding coordination number n (r) for W4-W4 at hydration rates equal to 5(a), 10(b), and 20(c) according to an embodiment of the present invention.
Fig. 11 is a quick graph of the maximum four hydrophilic clusters and hydrophobic clusters in the 9 simulated systems provided by the example of the present invention.
Detailed Description
In order to make the objects, technical solutions and advantages of the present invention more apparent, the present invention is further described in detail with reference to the following embodiments. It should be understood that the specific embodiments described herein are merely illustrative of the invention and are not intended to limit the invention.
Aiming at the problems in the prior art, the invention provides a coarse-grained molecular dynamics/Monte Carlo simulation method and a proton exchange membrane material, and the invention is described in detail below with reference to the accompanying drawings.
The invention provides a novel proton exchange membrane material with a nano phase separation structure, which is a nano phase separation structure of a polysulfone grafted polyvinyl phosphate PSU-g-PVPA system; in the nano phase separation structure, m represents the polymerization degree of polysulfone, n represents a repeating unit of PVPA and is also used for representing the length of a hydrophilic side chain of grafted PVPA;
in order to establish a reasonable PSU-g-PVPA coarse graining model, benzene rings in a polysulfone framework are represented by 6 CA beads; ether oxygen atomRepresented by O beads;>C(CH3)2groups are represented by C3 beads;>SO2the chain segment is represented by SO beads;
the relative position of the side chains to the backbone, indicated by Dummy beads;
in the side chain, C2 beads represent (CH)2)2Structural fragment, P bead represents PO (OH)2A structural fragment.
As shown in fig. 1, the present invention provides a coarse molecular dynamics/monte carlo simulation method for analyzing a nano-phase separation structure of a novel proton exchange membrane, comprising:
s101, determining a mapping scheme of the PSU-g-PVPA and constructing a PSU-g-PVPA coarse graining model.
S102, determining a mapping scheme of solvent water molecules, and constructing a water molecule coarse graining model.
S103, establishing a hydration PSU-g-PVPA system based on the PSU-g-PVPA and water molecule coarse graining model.
S104, analyzing the nano-phase separation structure of the hydrated PSU-g-PVPA system by using a CGMD/MC simulation method, and setting a circulating operation in the CGMCC simulation process.
The invention is further described below with reference to specific experiments and examples.
Example 1
The coarse grained molecular dynamics/Monte Carlo simulation analysis method provided by the invention comprises the following steps:
(1) determining a coarse-grained mapping scheme of a novel proton exchange membrane-polysulfone grafted polyvinyl phosphate (PSU-g-PVPA); (2) developing a PSU-g-PVPA coarse grain force field model; (3) determining a coarse-grained mapping scheme of solvent water molecules; (4) developing a water molecule coarse grained force field model; (5) constructing a hydrated PSU-g-PVPA system based on PSU-g-PVPA molecule and water molecule coarse graining models, and carrying out CGMD/MC simulation calculation; (6) the nanophase separation structure of PSU-g-PVPA was analyzed based on a distance separation algorithm. The method comprises the following specific steps:
(1) a novel proton exchange membrane material with a nano phase separation structure, namely polysulfone grafted polyethylene-based phosphoric acid (PSU-g-PVPA), is designed. Coarse grains of the moleculeThe chemistry model is shown in FIG. 2. m represents the degree of polymerization of polysulfone and n represents the repeating unit of PVPA and also represents the length of the hydrophilic side chain of grafted PVPA. In the coarse grained model of the PSU-g-PVPA molecule, the benzene ring is represented by 6 CA beads in order to preserve the geometry of the ring; the ether oxygen atom is represented by red O beads;>C(CH3)2groups are represented by C3 beads;>SO2the segmented fragments are represented by SO beads. The relative position of the side chains to the backbone, indicated by Dummy beads, in the side chains, C2 beads (CH)2)2Structural fragment, P bead represents a PO (OH)2 structural fragment.
(2) The PSU-g-PVPA molecular coarse grained power field model development process in the invention is as follows:
and setting an initial value of PSU-g-PVPA molecular coarse grained power field parameters by using a group contribution method. And (3) optimizing the coarse grained force field parameters by adopting a trial and error method by taking properties such as density, potential energy, molecular configuration and the like as objective functions. The operation steps are shown in figure 3:
(3) the coarse grain model for water molecules is shown in fig. 4: four water molecules are coarsened into one water droplet (W4). The reasons for this design are two: one is that in the current coarse-grained studies on water molecules, a coarse-grained model in which four water molecules are regarded as one coarse particle is adopted by most researchers. And the second is to match with the coarse-grained scheme of PSU-g-PVPA.
(4) The parameters of the water molecule coarse grained power field are obtained by a comprehensive regression method. The following is the process of finding the initial values of the coarse grain force field parameters of the W4 model: as shown in fig. 5.
The density of water at 25 ℃ was found and the individual bead volumes were calculated using 1.0L of water as an example. The weight of 1.0L of water at 25 ℃ is 997.0g, and the molecular number is 3.332x1025. Each bead consists of 4 water molecules. If the beads are assumed to be in a close-packed arrangement, the number of beads in 1.0L of water (N)bead) By calculation of 8.330x1024Mass of a bead (m)bead) Is 1.197x10-22g, volume 8.890x10-24cm3And the diameter is 5.537x10-8 cm. 1.0L of water had an enthalpy of vaporization of 2250kJ, binding energy (. DELTA.U)coh) Is-496.7 kcal. The initial value of the force field of the W4 model is obtained through the calculation and solution of the steps:ij＝0.7896kcal·mol-1，
Figure BDA0002596437100000092
Figure BDA0002596437100000093
however, the results of the simulation calculation using the force field parameters are different from the experimental data, and it is necessary to further fit and optimize the coarse grain force field of the W4 model to make the simulation results match the existing experimental values. Finally determining the value of the water bead force field parameter:ij＝1.342kcal·mol-1，
Figure BDA0002596437100000091
the density of water molecules at 25 deg.C is 0.997 g-cm-3The enthalpy of evaporation is-9.720 kcal.mol-1. Fig. 6 shows the simulated density versus enthalpy of evaporation for the coarse moisture submodel. Through comparison, the simulated density and the evaporation enthalpy of the coarse-grained water molecular model are basically consistent with the experimental values, and the correctness of the coarse-grained water molecular force field is verified.
Based on the above, a coarse grained force field model of PSU-g-PVPA molecules and water molecules is successfully constructed. The solving process of the two coarse grained force field models also belongs to the protection method of the invention.
(5) A hydrated PSU-g-PVPA system is established based on a PSU-g-PVPA and water molecule coarse graining model (figure 7). And designing a CGMD/MC simulation method to carry out simulation on the hydrated PSU-g-PVPA system, and calculating to obtain the properties of the hydrated PSU-g-PVPA system, such as a nano phase separation structure, a radial distribution function, system density, potential energy, kinetic energy and the like. CGMC simulation is performed after CGMD simulation is completed. The CGMCC simulation method comprises the following steps:
1. and determining the CGMCC simulated operation object as water drop in the system, and performing deletion and insertion operation on the water drop.
2. The number of the removed water drops is controlled to be about 10% of the total water drops. To maintain the composition of the analog system, the same number of beads was inserted in each CGMC loop.
3. This CGMC simulated 100 cycles of operation.
The CGMD/MC simulation was implemented in the LAMMPS program. The CGMD adopts NPT ensemble, and the CGMCC adopts NVT system. Commands used in CGMC simulation are: label, variable, if, next, jump, fix, print, etc.
FIG. 8 shows the change in temperature and potential energy of the hydrated PSU-g-PVPA system during the CGMD simulation (a) and the change in potential energy during the CGMD/MC simulation (b). The introduction of the CGMCC simulation method further reduces the potential energy of the system, overcomes the limitation of steric hindrance of a macromolecular chain in the CGMCC simulation on the phase space position which can be reached by the macromolecular chain, and realizes quasi-ergodic history. Fig. 8(a) shows the fluctuation of system potential energy and temperature in the CGMD simulation process, and fig. 8(b) shows the fluctuation of system potential energy in the MC cycle process from 60 to 100 times.
(6) And analyzing the nano-phase separation structure of the hydrated PSU-g-PVPA system by using a cluster distance separation algorithm based on the track file after the CGMD/MC simulation. For the convenience of observation and understanding, the hydrophilic clusters and the hydrophobic clusters in the system are shown separately in different forms. As shown in fig. 9, the black solid blocks show the hydrophobic cluster surfaces, and the gray grid blocks show the hydrophilic cluster surfaces. Particles not included in the cluster type are displayed in a CPK mode. The hydrophilic-hydrophobic cluster snap map can more intuitively describe the nanoscale morphology of the hydrophilic/hydrophobic regions, including information on the size, shape, connectivity, etc. of the clusters.
Example 2
Taking a proton exchange membrane material with a nano phase separation structure, namely polysulfone grafted polyvinyl phosphate (PSU-g-PVPA) molecules as an example, a hydrated PSU-g-PVPA system is obtained after appropriate hydration. The CGMD/MC simulation is carried out by taking the system as an object. The specific operation steps are as follows:
(1) a mapping scheme of a coarse-grained model of PSU-g-PVPA molecules and water molecules was determined (as shown in fig. 2 and fig. 4), the degree of polymerization m of polysulfone was 2, three coarse-grained PSU-g-PVPA molecules with different side chain lengths were designed (n is 1, n is 5, and n is 10), each molecule had 3 different hydration rates (λ is 5, 10, 20), and thus, 9 simulation systems were required to be constructed.
(2) A Material Studio software is used for constructing 9 hydrated PSU-g-PVPA systems, the simulated systems are named in a Sn-lambda form, S1-5 shows that the length n of a PVPA side chain grafted by PSU-g-PVPA molecules in the system is 1, and the hydration rate lambda of the system is 5. Therefore, the 9 simulation systems are S1-5, S1-10, S1-20, S5-5, S5-10, S5-20, S10-5, S10-10 and S10-20 respectively. Each hydrated PSU-g-PVPA system consists of 50 coarse-grained PSU-g-PVPA polymer chains and a plurality of water drops, and the filling number of the water drops is determined by the hydration rate. FIG. 7 shows a schematic diagram of the simulation system of S1-10. And generating a hydration PSU-g-PVPA system topology file required by LAMMPS by using the msi21mp program, wherein the topology file comprises information such as position coordinates, bond length, bond angle, dihedral angle and the like of each coarse particle.
(3) And obtaining the coarse grain power field of the hydrated PSU-g-PVPA system according to the coarse grain power field parameter solving process (shown in figures 3 and 5) of the PSU-g-PVPA molecules and water molecules. The coarse grained force field consists of a bonding interaction potential and a non-bonding interaction potential. The bonding interaction potential is Harmonic potential, and the non-bonding interaction potential is Lennard-Jones (12-6) potential (shown as formula 1 and formula 2).
Figure BDA0002596437100000111
Figure BDA0002596437100000112
(4) And inputting bond interaction parameters and non-bond interaction parameters in a topological file of a hydrated PSU-g-PVPA system based on coarse grain force field parameters of PSU-g-PVPA molecules and water molecules. Wherein the non-bond interaction parameters between different coarse particles are calculated according to Lorentz-Bertholt mixing rules (formula 3, formula 4). Namely, the force field parameter value of the non-bond interaction between other coarse particles is deduced from the non-bond interaction parameters of CA-CA, O-O, C3-C3, Dummy-Dummy, C2-C2, P-P, SO-SO and W4-W4.
Figure BDA0002596437100000121
Figure BDA0002596437100000123
(5) And compiling a reading file required by LAMMPS software to complete the CGMD/MC simulation operation. Taking the S1-20 system as an example, the CGMD/MC simulation execution details of the system are as follows:
Figure BDA0002596437100000122
Figure BDA0002596437100000131
Figure BDA0002596437100000141
according to the operation process, the simulation system needs to complete 2ns CGMD simulation under NPT ensemble, so that the potential energy and the temperature of the system are converged. Thereafter, 100 MC loop simulations were set, each MC simulation being completed under NVT ensemble. During the MC simulation, the operation of drop deletion and insertion needs to be carried out by contacting a particle source with a temperature T and a chemical potential mu with a simulation system. When the chemical potentials of the particle source and the simulation system are different, the particles can be exchanged between the two systems until the chemical potentials of the two systems are the same, and the exchange is stopped. Thus, each MC simulation requires setting of two values of chemical potential. One is the chemical potential mu of the particle source in the process of eliminating water drops from the system1The other is the chemical potential mu of the particle source in the process of inserting water drops into the system2. The related parameters of the temperature, the chemical potential and the like of the particle source are set through a fix gcmc command in the LAMMPS program,
(6) and after the CGMD/MC simulation is completed, processing the data to obtain information such as density, potential energy, system temperature and the like of the simulation system. Fig. 8(a) shows the change of temperature and potential energy of the system S5-10 in the CGMD simulation process of 2ns, and fig. 8(b) shows the change of potential energy of the system S5-10 in the MC cycle simulation process of 60-100 times. The result shows that the system S5-10 is in CGMD modeIn the simulation process, the temperature and the potential energy only slightly fluctuate, and the fluctuation amplitude is less than +/-5 percent. The potential energy of the MC after simulated circulation for 60 times (green part) is-6700 kcal & mol-1Nearby fluctuation, lower than the potential energy (-6550kcal mol) after CGMD simulation (blue part)-1). Therefore, compared with the CGMD simulation, the CGMD/MC simulation method allows the long-distance movement of the polymer with long-chain characteristics in a simulation system, so that the potential energy of the system is further reduced.
The analog density is an important standard for judging the accuracy of the force field. Comparing the research results of the systems with the same side chain length and different hydration rates, the system simulation density is gradually reduced along with the increase of the hydration rate and is consistent with the experimental phenomenon.
Radial Distribution Functions (RDFs) are the most common mathematical language for describing the microstructure of liquids and amorphous materials, and are also functions that can be measured by x-ray diffraction and neutron diffraction experiments. RDFs are very important for characterizing hydrophilic and hydrophobic interactions, especially the interaction between W4 and P. Considering that RDFs between hydrophilic and hydrophobic beads generally show flat peaks and valleys, it is difficult to define the exact peak position and valley, five special distances are defined: the first non-zero value position (r) corresponding to RDFsnz) Peak position (r)p) Symmetrical position of first non-zero value (r)sym) Position of wave trough (r)val) Mean trough position (r)ave). By incorporating RDFs into these specific positions, 3 different coordination numbers were obtained, namely CNsym, CNval and CNave. At rvalWhere the definition is ambiguous, the definition of three coordination numbers is reasonable.
FIG. 10 shows the radial distribution function g (r) and the corresponding coordination numbers n (r) for W4-W4 at hydration rates equal to 5(a), 10(b) and 20(c) in 9 simulated systems, and from FIG. 10, all RDFs show similar shapes and highly coordinated numbers, and from the coordination numbers CNsym, CNval, CNave (Table 1W4-W4 for the particular positions and coordination numbers of RDF of bead pairs), it can be seen that the coordination number of S1 is lower than that of S5 and S10, and is independent of the degree of hydration; whereas S5 and S10 have similar coordination numbers. Thus, it can be concluded that longer hydrophilic side chains promote hydrophilic interactions, and a side chain length of 5 is sufficient to achieve nanophase separation of the hydrophilic regions. The longer 10 is not needed.
TABLE 1 specific position and coordination numbers for RDF of W4-W4 bead pairs
Figure BDA0002596437100000151
The invention adopts a distance-based algorithm to perform cluster analysis. A cluster is defined as a microscopic aggregate of a set of atoms or molecules, each particle being within a cutoff radius from one or more other particles in the cluster. The physical and chemical properties of the cluster may vary with the number of particles within the cluster. Therefore, determining the boundary (truncation radius) of a cluster is very important when analyzing cluster structure information. For a hydrated PSU-g-PVPA system, the reasonable truncation radius is
Figure BDA0002596437100000161
Table 2 shows the largest four hydrophilic Clusters (CHL) of the 9 mimetic systemsi) And Hydrophobicity (CHB)i) Particle size distribution of clusters (number of beads in clusters). Under the same condition of n, the hydrophilic clusters of the hydrophilic region have larger structural sizes along with the increase of the hydration rate. This is because the side chains bind to the beads or beads to beads more easily at high water content, facilitating the formation of a continuous channel for proton transfer. When the hydration rate is the same, the longer the length of the hydrophilic side chain, the larger the hydrophilic cluster particle size distribution. This is because the mobility of the phosphate group increases with the length of the side chain, contributing to the formation of larger hydrophilic clusters.
When n is the same, a larger hydrophobic structure can also be formed by a higher hydration level. The long spacing of the hydrophobic PSU and hydrophilic PVPA makes the phosphate groups less influential on the hydrophobic backbone, helping to preserve the backbone hydrophobicity. Therefore, higher hydration rates and longer PVPA side chain lengths favor the formation of larger PSU-g-PVPA hydrated membrane hydrophilic-hydrophobic clusters. In order to more intuitively observe the effect of hydration level and side chain length on the nano-phase separation structure of a series of hydrated PSU-g-PVPA systems, a snapshot of the cluster distribution of hydrophilic/hydrophobic regions was given and analyzed (fig. 11).
TABLE 2 four largest hydrophilic Clusters (CHL)i) And Hydrophobic (CHB)i) Particle size distribution of clusters (number of beads in cluster)
Figure BDA0002596437100000162
Figure BDA0002596437100000171
Fig. 11 is a snapshot of the hydrophilic-hydrophobic cluster structure for 9 simulation systems (solid blocks showing the hydrophilic cluster surface and grid blocks showing the hydrophilic cluster surface). The cluster analysis result shows that the influence of the length and the hydration rate of the hydrophilic PVPA side chain on the hydrophilic-hydrophobic nano phase separation structure is positive, and the obvious nano phase separation structure can be observed by grafting 5 or more hydrophilic PVPA side chain links on the hydrophobic polysulfone main chain. Along with the increase of the hydration rate, the hydrophilic clusters increase in volume and are communicated with each other to form a continuous channel for long-distance proton transmission, so that the proton conduction is promoted.
In the description of the present invention, "a plurality" means two or more unless otherwise specified; the terms "upper", "lower", "left", "right", "inner", "outer", "front", "rear", "head", "tail", and the like, indicate orientations or positional relationships that are based on the orientations or positional relationships shown in the drawings, are merely for convenience in describing and simplifying the description, and do not indicate or imply that the referenced devices or elements must have a particular orientation, be constructed and operated in a particular orientation, and thus, should not be construed as limiting the present invention. Furthermore, the terms "first," "second," "third," and the like are used for descriptive purposes only and are not to be construed as indicating or implying relative importance.
It should be noted that the embodiments of the present invention can be realized by hardware, software, or a combination of software and hardware. The hardware portion may be implemented using dedicated logic; the software portions may be stored in a memory and executed by a suitable instruction execution system, such as a microprocessor or specially designed hardware. Those skilled in the art will appreciate that the apparatus and methods described above may be implemented using computer-executable instructions and/or embodied in processor control code and that the apparatus of the present invention and its modules may be implemented in hardware circuitry, such as very large scale integrated circuits or gate arrays, semiconductors such as logic chips, transistors, etc., or programmable hardware devices such as field programmable gate arrays, programmable logic devices, etc., in software for execution by various types of processors, or in a combination of hardware circuitry and software, e.g., firmware.
The above description is only for the specific embodiments of the present invention, but the scope of the present invention is not limited thereto, and any modification, equivalent replacement, and improvement made by those skilled in the art within the technical scope of the present invention disclosed in the present invention should be covered within the scope of the present invention.

Claims (10)

1. A novel proton exchange membrane material with a nano phase separation structure is characterized in that the novel proton exchange membrane material with the nano phase separation structure is polysulfone grafted polyvinyl phosphate PSU-g-PVPA; in the PSU-g-PVPA molecule, m represents the degree of polymerization of polysulfone, and n represents the repeating unit of PVPA, and is also used to represent the length of the hydrophilic side chain of grafted PVPA.
2. The novel proton exchange membrane material with a nano-phase separation structure as claimed in claim 1, wherein the hydrated PSU-g-PVPA is established based on a PSU-g-PVPA coarse grained model and a water molecule coarse grained model; the benzene rings in the polysulfone backbone of the PSU-g-PVPA coarse grained model are represented by 6 CA beads; the ether oxygen atom is represented by O beads;>C(CH3)2groups are represented by C3 beads;>SO2the mer fragments are represented by SO beads;
the relative position of the side chains to the backbone, indicated by Dummy beads;
in the side chain, C2 beads represent (CH)2)2Structural fragment, P bead represents PO (OH)2A structural fragment;
four water molecules are coarsened into one water bead W4.
3. The coarse molecular dynamics/monte carlo simulation method for analyzing the nano phase separation structure of the novel proton exchange membrane according to claim 1, wherein the coarse molecular dynamics/monte carlo simulation method for analyzing the nano phase separation structure of the novel proton exchange membrane comprises:
(1) determining a mapping scheme of a novel proton exchange membrane-polysulfone grafted polyvinyl phosphate PSU-g-PVPA, and constructing a PSU-g-PVPA coarse graining model;
(2) determining a mapping scheme of solvent water molecules, and constructing a water molecule coarse graining model;
(3) establishing a hydrated PSU-g-PVPA system based on a PSU-g-PVPA coarse graining model and a water molecule coarse graining model;
(4) the nano-phase separation structure of the hydrated PSU-g-PVPA system is analyzed by using a coarse-grained molecular dynamics/Monte Carlo simulation method, and the circulation operation is set in the CGMCC simulation process.
4. The coarse-grained molecular dynamics/monte carlo simulation method for analyzing the nano-phase separation structure of the novel proton exchange membrane as claimed in claim 3, wherein in the step (1), the novel proton exchange membrane is designed to be a polysulfone proton exchange membrane PSU-g-PVPA grafted with a phosphonated side chain; the PSU-g-PVPA molecule coarse graining model is established through mapping, the density, the potential energy and the molecular configuration property are taken as objective functions, and a trial and error method is adopted to optimize the PSU-g-PVPA molecule coarse graining force field.
The step (2) specifically comprises the following steps: the four water molecules are coarsely ground into a water bead, the force field parameters of the coarsely-grained water are fitted by adopting a comprehensive regression method, and the force field parameters consistent with the experimental result are obtained by using the experimental density and the evaporation enthalpy of the water as target properties.
5. The method for analyzing the coarsely grained molecular dynamics/monte carlo simulation of the nano-phase separated structure of the novel proton exchange membrane according to claim 3, wherein the types of the potential functions used for the coarsely grained force fields of the PSU-g-PVPA molecules and the solvent water molecules in step (3) are the Harmonic potential function and the Lennard-Jones (12-6) potential function.
6. The coarse grained molecular dynamics/monte carlo simulation method for analyzing the nano-phase separation structure of the novel proton exchange membrane according to claim 3, wherein in the step (3), the hydrated PSU-g-PVPA system is composed of 50 coarse grained PSU-g-PVPA polymer chains and 2000 water beads; the topological file of the system comprises coarse particle coordinates, key connection, key angle and dihedral angle connection information; constructing a coarse grained power field of a hydrated PSU-g-PVPA system based on PSU-g-PVPA molecule and water molecule coarse grained power field models;
in the step (3), the side length of the box of the hydrated PSU-g-PVPA system is more than 2 times of the chain length of the coarse-grained PSU-g-PVPA polymer.
7. The coarse-grained molecular dynamics/monte carlo simulation method for analyzing the nano-phase separation structure of the novel proton exchange membrane as claimed in claim 3, wherein in the step (4), when the CGMD/MC simulation method is used for researching the nano-phase separation structure of the hydrated PSU-g-PVPA system, CGMD simulation is firstly carried out to make the potential energy and the temperature of the system reach the convergence state; and performing CGMCC simulation.
8. The coarse grained molecular dynamics/monte carlo simulation method for analyzing a nano-phase separated structure of a novel proton exchange membrane according to claim 7, wherein the CGMC simulation method comprises the steps of:
1) determining the CGMCC simulated operation object as water drop in the system, and performing deletion and insertion operation;
2) the quantity of the removed water drops is controlled to be 10% of the total water drops; in order to maintain the composition of the simulation system, the same amount of water drops are inserted into each CGMCC loop;
3) CGMC simulation cycle of operation 100 times.
9. The coarse-grained molecular dynamics/monte carlo simulation method for analyzing the nano-phase separation structure of the novel proton exchange membrane as claimed in claim 3, wherein in the step (4), the CGMD simulation adopts NPT ensemble, the Nose-Hoover thermostat is adopted to control the system simulation temperature at 300K, the time step is set to 1fs, and the evolution time is 2 ns; NVT ensemble is adopted in CGMCC simulation, and the volume and temperature of the system are unchanged in the simulation process; contacting a large heat source with the temperature of T and the chemical potential formula of mu with a simulation system, wherein the chemical potentials of the large heat source and the simulation system are different, and exchanging particles between the two systems;
in the CGMCC simulation process, two chemical potential parameters are set; one is the chemical potential mu of a large heat source in the process of deleting water drops in the system1Secondly, the chemical potential mu of a large heat source in the process of inserting water drops into the simulation system2。
10. A computer and server device, characterized in that the computer device comprises a memory and a processor, the memory storing a computer program which, when executed by the processor, causes the processor to carry out the steps of:
determining a mapping scheme of a novel proton exchange membrane-polysulfone grafted polyvinyl phosphate PSU-g-PVPA, and constructing a PSU-g-PVPA coarse graining model;
determining a mapping scheme of solvent water molecules, and constructing a water molecule coarse graining model;
establishing a hydrated PSU-g-PVPA system based on the PSU-g-PVPA and the water molecule coarse graining model;
a CGMD/MC simulation method is used for analyzing the nano-phase separation structure of the hydrated PSU-g-PVPA system, and the circulation operation is set in the CGMCC simulation process.
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